N-[1-ethyl-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

C19H17F4N3O2S — CID 67645433

IUPACN-[1-ethyl-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCCn1nc(NS(=O)(=O)c2ccccc2)c(-c2ccc(C)c(F)c2)c1C(F)(F)F
InChIInChI=1S/C19H17F4N3O2S/c1-3-26-17(19(21,22)23)16(13-10-9-12(2)15(20)11-13)18(24-26)25-29(27,28)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3,(H,24,25)
InChIKeyHWOVQHQKSOALHP-UHFFFAOYSA-N
MW427.42 g/mol
LogP4.84
Rot. Bonds5

About N-[1-ethyl-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

N-[1-ethyl-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67645433) has the molecular formula C19H17F4N3O2S and a molecular weight of 427.42 g/mol. Its IUPAC name is N-[1-ethyl-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-ethyl-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67645433
Molecular FormulaC19H17F4N3O2S
Molecular Weight427.42 g/mol
Exact Mass427.10
IUPAC NameN-[1-ethyl-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCCn1nc(NS(=O)(=O)c2ccccc2)c(-c2ccc(C)c(F)c2)c1C(F)(F)F
InChIInChI=1S/C19H17F4N3O2S/c1-3-26-17(19(21,22)23)16(13-10-9-12(2)15(20)11-13)18(24-26)25-29(27,28)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3,(H,24,25)
InChIKeyHWOVQHQKSOALHP-UHFFFAOYSA-N
XLogP4.84
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-ethyl-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of N-[1-ethyl-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 67645433) is N-[1-ethyl-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-ethyl-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[1-ethyl-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is CCn1nc(NS(=O)(=O)c2ccccc2)c(-c2ccc(C)c(F)c2)c1C(F)(F)F.
What is the InChIKey of N-[1-ethyl-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is HWOVQHQKSOALHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O2S/c1-3-26-17(19(21,22)23)16(13-10-9-12(2)15(20)11-13)18(24-26)25-29(27,28)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3,(H,24,25).
What are the key properties of N-[1-ethyl-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
N-[1-ethyl-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 427.42 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-ethyl-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67645433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).